Acta Phys. -Chim. Sin. ›› 2002, Vol. 18 ›› Issue (03): 207-212.doi: 10.3866/PKU.WHXB20020304

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Molecular Dynamics Study of Supercritical Aqueous Sodium Chloride Solutions

Zhou Jian;Zhu Yu;Wang Wen-Chuan;Lu Xiao-Hua;Wang Yan-Ru;Shi Jun   

  1. College of Chemical Engineering,Nanjing University of Chemical Technology,Key Laboratory of Chemical Engineering and Technology of Jiangsu Province,Nanjing 210009;College of Chemical Engineering,Beijing University of Chemical Technology,Beijing 100029
  • Received:2001-08-06 Revised:2001-11-05 Published:2002-03-15
  • Contact: Lu Xiao-Hua E-mail:xhlu@njuct.edu.cn

Abstract: The microstructure of aqueous supercritical sodium chloride solution was investigated by molecular dynamics simulation.Under supercritical conditions,the effect of density on the microstructure of aqueous supercritical sodium chloride solution is more pronounced than the effect of temperature.Under supercritical conditions,the gNa+Cl-(r)has a peak value at 0.261 nm,which indicates the association between Na+ and Cl-.The higher the supercritical temperature,the stronger the association interaction.The higher the supercritical density,the weaker the association interaction.With the increase of supercritical temperature,both the hydration factor and hydration number of Na+ and Cl- decrease.

Key words: Sodium Chloride, Microstructure, Supercritical Fluids, Molecular Dynamics, Molecular Simulation, Electrolyte Solution, Ionic Association